dodecyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

C19H32O3 — CID 70380617

IUPACdodecyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCCCCCCCCCCCOC(=O)C1CC2C=CC1O2
InChIInChI=1S/C19H32O3/c1-2-3-4-5-6-7-8-9-10-11-14-21-19(20)17-15-16-12-13-18(17)22-16/h12-13,16-18H,2-11,14-15H2,1H3
InChIKeyNALHUILPLMJJRD-UHFFFAOYSA-N
MW308.46 g/mol
LogP4.79
Rot. Bonds12

About dodecyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

dodecyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 70380617) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is dodecyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namedodecyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID70380617
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Namedodecyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCCCCCCCCCCCOC(=O)C1CC2C=CC1O2
InChIInChI=1S/C19H32O3/c1-2-3-4-5-6-7-8-9-10-11-14-21-19(20)17-15-16-12-13-18(17)22-16/h12-13,16-18H,2-11,14-15H2,1H3
InChIKeyNALHUILPLMJJRD-UHFFFAOYSA-N
XLogP4.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

butyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 12914725
4-O-[15-(4-dodecoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypentadecyl] 3-O-dodecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310748
diundecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 86223918
4-O-[8-(4-undecoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxyoctyl] 3-O-undecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310677
4-O-[4-(4-nonoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxybutyl] 3-O-nonyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310635
octyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 139998314
4-O-[13-(4-butoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxytridecyl] 3-O-butyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310720
2-O-decyl 1-O-pentyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712373
4,6-bis(heptoxycarbonyl)cyclohexane-1,3-dicarboxylic acid
CID 66984559
2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243
diheptyl cyclopent-3-ene-1,2-dicarboxylate
CID 66930175
1-O,2-O,4-O-tris(6-methylheptyl) 5-O-nonyl cyclohexane-1,2,4,5-tetracarboxylate
CID 152692056

Frequently Asked Questions

What is the IUPAC name of dodecyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of dodecyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 70380617) is dodecyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for dodecyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for dodecyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is CCCCCCCCCCCCOC(=O)C1CC2C=CC1O2.
What is the InChIKey of dodecyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is NALHUILPLMJJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O3/c1-2-3-4-5-6-7-8-9-10-11-14-21-19(20)17-15-16-12-13-18(17)22-16/h12-13,16-18H,2-11,14-15H2,1H3.
What are the key properties of dodecyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
dodecyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 308.46 g/mol, XLogP of 4.79, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 70380617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).